GENERAL INFO

Title: /regioselectivity/7 TScycb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330533
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C23H17O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.915462137 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.915462137 Eh

Energy Value Units
HF -960.9154621 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.915462137 Eh
Zero-point correction 0.329615 Eh
Thermal correction to Energy 0.347061 Eh
Thermal correction to Enthalpy 0.348005 Eh
Thermal correction to Gibbs Free Energy 0.283410 Eh
Sum of electronic and zero-point Energies -960.585847 Eh
Sum of electronic and thermal Energies -960.568401 Eh
Sum of electronic and thermal Enthalpies -960.567457 Eh
Sum of electronic and thermal Free Energies -960.632052 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0775 -4.6695 -0.0119 4.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5882 -169.2374 -150.4362 5.4073 3.1872 -6.9397

JOB |

Energies

Energy Value Units
SCF Done: -960.915462137 Eh

Energy Value Units
HF -960.9154621 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.915462137 Eh

Energy Value Units
HF -960.9154621 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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